azane;2-tert-butyl-4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylic acid

C18H27N5O2 — CID 69084726

IUPACazane;2-tert-butyl-4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(c2cn[nH]c2-c2ccccc2)CCN1C(=O)O.N
InChIInChI=1S/C18H24N4O2.H3N/c1-18(2,3)15-12-21(9-10-22(15)17(23)24)14-11-19-20-16(14)13-7-5-4-6-8-13;/h4-8,11,15H,9-10,12H2,1-3H3,(H,19,20)(H,23,24);1H3
InChIKeyVJIHFGPKWGAHJA-UHFFFAOYSA-N
MW345.45 g/mol
LogP3.45
Rot. Bonds2

About azane;2-tert-butyl-4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylic acid

azane;2-tert-butyl-4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylic acid (PubChem CID 69084726) has the molecular formula C18H27N5O2 and a molecular weight of 345.45 g/mol. Its IUPAC name is azane;2-tert-butyl-4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Nameazane;2-tert-butyl-4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylic acid
PubChem CID69084726
Molecular FormulaC18H27N5O2
Molecular Weight345.45 g/mol
Exact Mass345.22
IUPAC Nameazane;2-tert-butyl-4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylic acid
SMILESCC(C)(C)C1CN(c2cn[nH]c2-c2ccccc2)CCN1C(=O)O.N
InChIInChI=1S/C18H24N4O2.H3N/c1-18(2,3)15-12-21(9-10-22(15)17(23)24)14-11-19-20-16(14)13-7-5-4-6-8-13;/h4-8,11,15H,9-10,12H2,1-3H3,(H,19,20)(H,23,24);1H3
InChIKeyVJIHFGPKWGAHJA-UHFFFAOYSA-N
XLogP3.45
TPSA107.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of azane;2-tert-butyl-4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylic acid?
The IUPAC name of azane;2-tert-butyl-4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylic acid (CID 69084726) is azane;2-tert-butyl-4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for azane;2-tert-butyl-4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylic acid?
The canonical SMILES for azane;2-tert-butyl-4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylic acid is CC(C)(C)C1CN(c2cn[nH]c2-c2ccccc2)CCN1C(=O)O.N.
What is the InChIKey of azane;2-tert-butyl-4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylic acid?
The InChIKey is VJIHFGPKWGAHJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2.H3N/c1-18(2,3)15-12-21(9-10-22(15)17(23)24)14-11-19-20-16(14)13-7-5-4-6-8-13;/h4-8,11,15H,9-10,12H2,1-3H3,(H,19,20)(H,23,24);1H3.
What are the key properties of azane;2-tert-butyl-4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylic acid?
azane;2-tert-butyl-4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylic acid has a molecular weight of 345.45 g/mol, XLogP of 3.45, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-tert-butyl-4-(5-phenyl-1H-pyrazol-4-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 69084726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).